Susi Lehtola

10PUBLICATIONS
210CO-AUTHORS
Theoretical quantum chemistryFormal methods for softwareMathematical aspects of general relativityStatistical mechanics in chemistryRadiation and matter
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Publications (10)

|Dec 16, 2021
Chemical bonding theories as guides for self-interaction corrected solutions: Multiple local minima and symmetry breaking.

Kai Trepte, Sebastian Schwalbe, Simon Liebing

|Sep 02, 2021
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.

Evgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng

|Sep 03, 2020
PyFLOSIC: Python-based Fermi-Löwdin orbital self-interaction correction.

Sebastian Schwalbe, Lenz Fiedler, Jakob Kraus

|Jul 17, 2020
Recent developments in the PySCF program package.

Qiming Sun, Xing Zhang, Samragni Banerjee

|May 17, 2020
Psi4 1.4: Open-source software for high-throughput quantum chemistry.

Daniel G A Smith, Lori A Burns, Andrew C Simmonett

|Apr 17, 2020
Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets.

Susi Lehtola, Lucas Visscher, Eberhard Engel

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Frequent Collaborators

3 joint publications

Sebastian Schwalbe

3 joint publications

Jens Kortus

3 joint publications

Kai Trepte

3 joint publications

Maximilian Scheurer